Summary
IMPPAT Phytochemical identifier: IMPHY001053
Phytochemical name: Aknadicine
Synonymous chemical names:aknadicine
External chemical identifiers:CID:442156, ChEBI:2529
Chemical structure information
SMILES:
COC1=C(OC)[C@]23[C@](CC1=O)(CCN2)c1c(CC3)ccc(c1O)OCInChI:
InChI=1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/t18-,19+/m0/s1InChIKey:
KTRLYLXLXTXHPM-RBUKOAKNSA-NDeepSMILES:
COC=COC))[C@][C@]CC6=O)))CCN5)))ccCC6))cccc6O))OCFunctional groups:
CNC, COC(C)=C(OC)C(C)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=CC23CCc4ccccc4C2(CCN3)C1Scaffold Graph/Node level:
OC1CCC23CCC4CCCCC4C2(CCN3)C1Scaffold Graph level:
CC1CCC23CCCC2(C1)C1CCCCC1CC3
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Hasubanan alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Hasubanan alkaloids, Isoquinoline alkaloids
NP-Likeness score: 2.339
Chemical structure download
